N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide

C12H17N3O4 — CID 103774083

IUPACN-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NC1CCCC1CO
InChIInChI=1S/C12H17N3O4/c1-14-6-9(15(18)19)5-11(14)12(17)13-10-4-2-3-8(10)7-16/h5-6,8,10,16H,2-4,7H2,1H3,(H,13,17)
InChIKeyNKDLLROPDMOXDM-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.82
Rot. Bonds4

About N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide

N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 103774083) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID103774083
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NC1CCCC1CO
InChIInChI=1S/C12H17N3O4/c1-14-6-9(15(18)19)5-11(14)12(17)13-10-4-2-3-8(10)7-16/h5-6,8,10,16H,2-4,7H2,1H3,(H,13,17)
InChIKeyNKDLLROPDMOXDM-UHFFFAOYSA-N
XLogP0.82
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 113272593
N-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 113275064
4-chloro-N-[2-(hydroxymethyl)cyclopentyl]-1-methylpyrrole-2-carboxamide
CID 103774058
N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzamide
CID 103751423
N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 114307060
2-N-[2-(aminomethyl)cyclohexyl]-1-methylpyrrole-2,4-dicarboxamide
CID 119612147
2-N-[2-(aminomethyl)cyclohexyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride
CID 119612146
N-[2-(hydroxymethyl)cyclohexyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 106364548
N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 93451475
N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzamide
CID 103751348
N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide
CID 106367377
3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid
CID 43208897

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide (CID 103774083) is N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)NC1CCCC1CO.
What is the InChIKey of N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is NKDLLROPDMOXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-14-6-9(15(18)19)5-11(14)12(17)13-10-4-2-3-8(10)7-16/h5-6,8,10,16H,2-4,7H2,1H3,(H,13,17).
What are the key properties of N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide?
N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 267.28 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 103774083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).